6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one

C19H18N4O2 — CID 163770888

IUPAC6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3ccnc(NC4=CCCC=C4)n3)cc21
InChIInChI=1S/C19H18N4O2/c1-23-16-11-13(7-8-17(16)25-12-18(23)24)15-9-10-20-19(22-15)21-14-5-3-2-4-6-14/h3,5-11H,2,4,12H2,1H3,(H,20,21,22)
InChIKeyMGIPCKUUDAMZCV-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.14
Rot. Bonds3

About 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one

6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 163770888) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID163770888
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3ccnc(NC4=CCCC=C4)n3)cc21
InChIInChI=1S/C19H18N4O2/c1-23-16-11-13(7-8-17(16)25-12-18(23)24)15-9-10-20-19(22-15)21-14-5-3-2-4-6-14/h3,5-11H,2,4,12H2,1H3,(H,20,21,22)
InChIKeyMGIPCKUUDAMZCV-UHFFFAOYSA-N
XLogP3.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
CID 116900870
(3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium
CID 142893432
6-[2-(3-methoxysulfanylanilino)pyrimidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 142893523
6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 10479636
6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;ethane
CID 90868639
6-(6-amino-2-methylpyrimidin-4-yl)-4-methyl-1,4-benzoxazin-3-one
CID 96667520
6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 11744429
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
6-[4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 44722665
6-[2-(3-methoxyanilino)-4-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 10338616
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371328
4-chloro-N-cyclohexa-1,5-dien-1-ylpyrimidin-2-amine
CID 143391572

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one (CID 163770888) is 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(-c3ccnc(NC4=CCCC=C4)n3)cc21.
What is the InChIKey of 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is MGIPCKUUDAMZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-23-16-11-13(7-8-17(16)25-12-18(23)24)15-9-10-20-19(22-15)21-14-5-3-2-4-6-14/h3,5-11H,2,4,12H2,1H3,(H,20,21,22).
What are the key properties of 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 334.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 163770888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).